3-[3-(2-fluorophenyl)-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzenethiol

C21H16FN7OS — CID 54261168

IUPAC3-[3-(2-fluorophenyl)-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzenethiol
SMILESCC(Oc1nn2c(-c3ccccc3F)nnc2cc1-c1cccc(S)c1)c1ncn[nH]1
InChIInChI=1S/C21H16FN7OS/c1-12(19-23-11-24-26-19)30-21-16(13-5-4-6-14(31)9-13)10-18-25-27-20(29(18)28-21)15-7-2-3-8-17(15)22/h2-12,31H,1H3,(H,23,24,26)
InChIKeyRDPKMQGRUSVLCE-UHFFFAOYSA-N
MW433.47 g/mol
LogP4.14
Rot. Bonds5

About 3-[3-(2-fluorophenyl)-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzenethiol

3-[3-(2-fluorophenyl)-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzenethiol (PubChem CID 54261168) has the molecular formula C21H16FN7OS and a molecular weight of 433.47 g/mol. Its IUPAC name is 3-[3-(2-fluorophenyl)-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzenethiol.

Molecular Properties

Compound Name3-[3-(2-fluorophenyl)-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzenethiol
PubChem CID54261168
Molecular FormulaC21H16FN7OS
Molecular Weight433.47 g/mol
Exact Mass433.11
IUPAC Name3-[3-(2-fluorophenyl)-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzenethiol
SMILESCC(Oc1nn2c(-c3ccccc3F)nnc2cc1-c1cccc(S)c1)c1ncn[nH]1
InChIInChI=1S/C21H16FN7OS/c1-12(19-23-11-24-26-19)30-21-16(13-5-4-6-14(31)9-13)10-18-25-27-20(29(18)28-21)15-7-2-3-8-17(15)22/h2-12,31H,1H3,(H,23,24,26)
InChIKeyRDPKMQGRUSVLCE-UHFFFAOYSA-N
XLogP4.14
TPSA93.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluorophenyl)-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzenethiol?
The IUPAC name of 3-[3-(2-fluorophenyl)-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzenethiol (CID 54261168) is 3-[3-(2-fluorophenyl)-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzenethiol.
What is the SMILES notation for 3-[3-(2-fluorophenyl)-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzenethiol?
The canonical SMILES for 3-[3-(2-fluorophenyl)-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzenethiol is CC(Oc1nn2c(-c3ccccc3F)nnc2cc1-c1cccc(S)c1)c1ncn[nH]1.
What is the InChIKey of 3-[3-(2-fluorophenyl)-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzenethiol?
The InChIKey is RDPKMQGRUSVLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7OS/c1-12(19-23-11-24-26-19)30-21-16(13-5-4-6-14(31)9-13)10-18-25-27-20(29(18)28-21)15-7-2-3-8-17(15)22/h2-12,31H,1H3,(H,23,24,26).
What are the key properties of 3-[3-(2-fluorophenyl)-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzenethiol?
3-[3-(2-fluorophenyl)-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzenethiol has a molecular weight of 433.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluorophenyl)-6-[1-(1H-1,2,4-triazol-5-yl)ethoxy]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzenethiol is sourced from PubChem (CID 54261168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).